Information card for entry 7155686

Structure parameters

• Formula: C27 H36 O8
• Calculated formula: C27 H36 O8
• SMILES: O([C@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2[C@H](O)C(=O)[C@]2([C@]1(O)CC[C@@H]2c1coc(=O)cc1)C)C)C(=O)[C@@H](O)C
• Title of publication: Isolation and identification of L/D-lactate-conjugated bufadienolides from toad eggs revealing lactate racemization in amphibians
• Authors of publication: Zhou, Shi-Wen; Zheng, Qingfei; Huang, Xiuyong; Wang, Yong; Luo, Sifan; Jiang, Ren-Wang; Wang, Lei; Ye, Wen-Cai; Tian, Hai-Yan
• Journal of publication: Org. Biomol. Chem.
• Year of publication: 2017
• a: 6.26417 ± 0.00006 Å
• b: 18.04765 ± 0.00014 Å
• c: 10.53779 ± 0.0001 Å
• α: 90°
• β: 91.2643 ± 0.0009°
• γ: 90°
• Cell volume: 1191.05 ± 0.019 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.026
• Residual factor for significantly intense reflections: 0.0255
• Weighted residual factors for significantly intense reflections: 0.0647
• Weighted residual factors for all reflections included in the refinement: 0.0652
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No